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	hartrees
Energy at 0K	-3852.747317
Energy at 298.15K	-3852.754499
HF Energy	-3852.747317
Nuclear repulsion energy	295.296087

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A_g	1972	1959	0.00
2	A_g	1466	1456	0.00
3	A_g	702	697	0.00
4	A_g	223	221	0.00
5	A_u	434	431	0.00
6	B_1g	1989	1975	0.00
7	B_1g	459	456	0.00
8	B_1u	1233	1224	173.17
9	B_1u	617	613	98.23
10	B_2g	1285	1276	0.00
11	B_2g	388	386	0.00
12	B_2u	1996	1982	316.47
13	B_2u	715	710	97.91
14	B_2u	194	193	4.44
15	B_3g	715	710	0.00
16	B_3u	1969	1956	117.44
17	B_3u	1290	1281	840.18
18	B_3u	644	639	453.45

Atom	x (Å)	y (Å)	z (Å)
Ga1	1.305	0.000	0.000
Ga2	-1.305	0.000	0.000
H3	0.000	0.000	1.186
H4	0.000	0.000	-1.186
H5	1.955	1.418	0.000
H6	1.955	-1.418	0.000
H7	-1.955	1.418	0.000
H8	-1.955	-1.418	0.000

	Ga1	Ga2	H3	H4	H5	H6	H7	H8
Ga1		2.6092	1.7633	1.7633	1.5602	1.5602	3.5544	3.5544
Ga2	2.6092		1.7633	1.7633	3.5544	3.5544	1.5602	1.5602
H3	1.7633	1.7633		2.3726	2.6906	2.6906	2.6906	2.6906
H4	1.7633	1.7633	2.3726		2.6906	2.6906	2.6906	2.6906
H5	1.5602	3.5544	2.6906	2.6906		2.8367	3.9092	4.8300
H6	1.5602	3.5544	2.6906	2.6906	2.8367		4.8300	3.9092
H7	3.5544	1.5602	2.6906	2.6906	3.9092	4.8300		2.8367
H8	3.5544	1.5602	2.6906	2.6906	4.8300	3.9092	2.8367

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
Ga1	Ga2	H3	42.281	Ga1	Ga2	H4	42.281
Ga1	Ga2	H7	114.622	Ga1	Ga2	H8	114.622
Ga1	H3	Ga2	95.438	Ga1	H4	Ga2	95.438
Ga2	Ga1	H3	42.281	Ga2	Ga1	H4	42.281
Ga2	Ga1	H5	114.622	Ga2	Ga1	H6	114.622
H3	Ga1	H4	84.562	H3	Ga1	H5	107.954
H3	Ga1	H6	107.954	H3	Ga2	H4	84.562
H3	Ga2	H7	107.954	H3	Ga2	H8	107.954
H4	Ga1	H5	107.954	H4	Ga1	H6	107.954
H4	Ga2	H7	107.954	H4	Ga2	H8	107.954
H5	Ga1	H6	130.755	H7	Ga2	H8	130.755

All results from a given calculation for Ga₂H₆ (digallane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	Ga	-0.019
2	Ga	-0.019
3	H	-0.003
4	H	-0.003
5	H	0.011
6	H	0.011
7	H	0.011
8	H	0.011

<r²>	155.878
(<r²>)^1/2	12.485

All results from a given calculation for Ga2H6 (digallane)

using model chemistry: PBEPBE/cc-pVTZ

States and conformations

All results from a given calculation for Ga₂H₆ (digallane)